2020
DOI: 10.1021/acsami.0c09555
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Computable Bulk and Interfacial Electronic Structure Features as Proxies for Dielectric Breakdown of Polymers

Abstract: Breakdown strength, the maximum electric field that can be applied on a dielectric polymer without destroying its insulating characteristics, sets an upper limit on the maximum energy that can be stored in this material. Despite its significance, the breakdown strength remains poorly understood and impractical to compute. This is a major challenge in the development of high-energy dielectric polymers for which a large number of candidates must be screened for identifying those with high breakdown strength. In … Show more

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Cited by 24 publications
(27 citation statements)
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“…And many research studies are devoted to investigating the effect of polymer molecular structures on these parameters [51,52]. As an example, Figure 2b and c depict the DFT method to calculate the charge injection barrier from electrode to polymer and trap depth in polymer, respectively [43,44].…”
Section: Datasetmentioning
confidence: 99%
See 3 more Smart Citations
“…And many research studies are devoted to investigating the effect of polymer molecular structures on these parameters [51,52]. As an example, Figure 2b and c depict the DFT method to calculate the charge injection barrier from electrode to polymer and trap depth in polymer, respectively [43,44].…”
Section: Datasetmentioning
confidence: 99%
“…Due to the synthetic difficulty of designed candidates and time-consuming experiments, the amount of dielectric property data is substantially limited. As an effective alternative approach, high-throughput computations [47] using first-principles theory [43,44,[48][49][50][51][52][53], molecular dynamics (MD) [45,54,55], phasefiled model [46,56,57] and finite-element method [58,59] have been employed to acquire property data, as shown in Figure 2a. Most dielectric properties of interest, for example, permittivity, conduction loss, breakdown strength, glass transmission temperature (T g ) and thermal conductivity, can be directly calculated or indirectly represented with some correlated parameters.…”
Section: Datasetmentioning
confidence: 99%
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“…trinsically have low dielectric loss and high enough electrical breakdown strength, 47 and high T g and E g polymers are expected to be great candidates for high energy density capacitor applications, particularly, at higher temperatures. While at low temperatures bandgap has been found to correlate well with the breakdown strength of polymers, 47 at high tempera-tures other factors, such as chain-packing or defects may become more relevant. Thus, high E g as a criterion for design of high breakdown strength polymers is only approximate, and can be replaced with more accessible or correlated properties.…”
Section: Polymer Designmentioning
confidence: 99%